7-[(3aR,6S,6aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

C25H30FN3O7 — CID 57234013

About 7-[(3aR,6S,6aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

7-[(3aR,6S,6aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 57234013) has the molecular formula C25H30FN3O7 and a molecular weight of 503.53 g/mol. Its IUPAC name is 7-[(3aR,6S,6aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(3aR,6S,6aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 57234013
• Molecular Formula: C25H30FN3O7
• Molecular Weight: 503.53 g/mol
• Exact Mass: 503.21
• IUPAC Name: 7-[(3aR,6S,6aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(N2C[C@H](NC(=O)OC(C)(C)C)[C@H]3OCC[C@H]32)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C25H30FN3O7/c1-25(2,3)36-24(33)27-16-11-29(17-7-8-35-21(16)17)19-15(26)9-13-18(22(19)34-4)28(12-5-6-12)10-14(20(13)30)23(31)32/h9-10,12,16-17,21H,5-8,11H2,1-4H3,(H,27,33)(H,31,32)/t16-,17+,21+/m0/s1
• InChIKey: JWYPPTRLNSJAFZ-CSODHUTKSA-N
• XLogP: 3.05
• TPSA: 119.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.53
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[(3aR,6S,6aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[(3aR,6S,6aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 57234013) is 7-[(3aR,6S,6aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[(3aR,6S,6aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[(3aR,6S,6aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N2C[C@H](NC(=O)OC(C)(C)C)[C@H]3OCC[C@H]32)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 7-[(3aR,6S,6aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is JWYPPTRLNSJAFZ-CSODHUTKSA-N. The full InChI is InChI=1S/C25H30FN3O7/c1-25(2,3)36-24(33)27-16-11-29(17-7-8-35-21(16)17)19-15(26)9-13-18(22(19)34-4)28(12-5-6-12)10-14(20(13)30)23(31)32/h9-10,12,16-17,21H,5-8,11H2,1-4H3,(H,27,33)(H,31,32)/t16-,17+,21+/m0/s1.

What are the key properties of 7-[(3aR,6S,6aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

7-[(3aR,6S,6aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 503.53 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3aR,6S,6aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 57234013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).